Environment configuration... Python => /dls_sw/apps/dials/dials-v1-12-1/build/../base/bin/python2.7 CCTBX => /dls_sw/apps/dials/dials-v1-12-1/modules CCP4 => /dls_sw/apps/ccp4/7.0.065/ccp4-7.0 CLIBD => /dls_sw/apps/ccp4/7.0.065/ccp4-7.0/lib/data CCP4_SCR => /tmp/tmpM5_CxR Starting directory: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212 Working directory: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212 Free space: 800178.97 GB Host: i03-ws005 Contact: xia2.support@gmail.com XIA2 0.5.757-g89e4ddb2-dials-1.12 DIALS 1.12.1-g84e9f68aa-release CCP4 7.0.065 Command line: xia2 pipeline=dials nproc=8 xia2.settings.space_group=P4212 atom=Hg image=/dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4/TSC4-n_B4_x4_2_0001.cbf image=/dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4/TSC4-n_B4_x4_3_0001.cbf image=/dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4/TSC4-n_B4_x4_4_0001.cbf image=/dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4/TSC4-n_B4_x4_5_0001.cbf image=/dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4/TSC4-n_B4_x4_6_0001.cbf -------------------- Spotfinding SWEEP1 -------------------- 50415 spots found on 1800 images (max 1253 / bin) ** * **** **** ****** ** ****** * ****************** ** ********* ** ************************* *********************** ********************************************************* * ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 1800 ------------------- Autoindexing SWEEP1 -------------------- All possible indexing solutions: tP 106.45 106.45 79.01 90.00 90.00 90.00 Indexing solution: tP 106.45 106.45 79.01 90.00 90.00 90.00 -------------------- Integrating SWEEP1 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.24 0.33 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo o..oooooooooooo.oooooooooooooooooooooo.ooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo ooooooooooooooo.oooooooooooooooooooooooooooooooooooooooooooo oooooooooo.ooo.oo.oooooooooo.oooooooo.oooooooooooooooooooooo ooooo.ooo.oooooooooooo.oooooo.oooooooooooooooooooooooooooooo oooooooooooooooooooooo.ooo.o.ooooooooooooooooooooooooooooooo ooooooo.ooooooooooooooooooooooooooo.oooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo o.oo.ooooooooooooooooooooooooooo.oooooooooo.oooooooooooooo.o ooooooooooooooooooooooooooo.oooooooooooooooooooooooo.ooooooo ooooooooooo.oooooooo.oo.oooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooo.ooooooooooooooooooooooooooooooo ooooooooooooooooooooooooooooooooooooooooooooooooooooooooo.oo oooooooooooooooooooooooooooooooooooooooo.ooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo ooooo.oooooooooooooooooo.ooooooooooooooooooooooooooooooooooo o.ooooooo.oooooo.oooo.ooooo.oo.ooooooooooo..ooooo.ooo.oooooo oooooooooooo.oo.o.ooooooooooooooooooooo.oooooo..ooooooooooo. ooooo.oooooo.ooooooooooooooooo.ooooooooooooo.ooooooooooo.ooo ooooooooooooooooooooooooooooooooooooooooooooooo.oooooooooooo oooooooooooooooooooooooooooooooooooooo.ooooooooooooooooooooo ooooooo.oooooooooooooooooooooooooooooooooooooooooooooooooooo oooo.oooooooooooo.oo.ooooooooooo.oooooooooooooooo.ooooooo..o ooooooo.ooooooooooooooooooooooooooooooooooooo.oooooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.162 < 0.162 < 0.162 -------------------- Spotfinding SWEEP2 -------------------- 41341 spots found on 1800 images (max 910 / bin) * ** ***** ** * ** **** * ****** ******* ****** **** ******************* **************** * ********** ******* ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 1800 ------------------- Autoindexing SWEEP2 -------------------- All possible indexing solutions: tP 106.53 106.53 79.06 90.00 90.00 90.00 Indexing solution: tP 106.53 106.53 79.06 90.00 90.00 90.00 -------------------- Integrating SWEEP2 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.21 0.27 Integration status per image (60/record): oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooo.oooooooooooooo.ooooooooo.o..ooooooo oooooo.oooooo.ooo.oooooooooooooo.ooooooooooooooooo.o.ooooooo ooooooooooooooooooooooooo.oooooooooooooooooooo.ooooooooooooo ooooo.ooooooooo..ooo.ooooooooooo.o.ooooooooooooooooooooooooo .ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooo.ooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooo.oooooooooooo.o.ooooo..ooo.o.ooooo o.ooo.oooooo.oooooooooooooooooooooooooo.oooooo.ooo.ooooooooo oooo.ooooo.oooo...ooo.ooo.oooooooooooo.oo.ooo.oooooooooooooo ooo.oooo.ooooo.ooooo.oooooo.ooooo.o.ooo.oooooooo.oooooooo.oo oooooooooo.ooooooooooooo.oooooooooooooooooooooo..ooooooooooo oooooo..oooooooooooooooooooooooooooooooooo.o.ooooooooooooooo oooooooooooo.ooooooo..oo.oooo.ooooooooooooo..ooo..oooooooooo .ooooo.oooo..ooooooooooo.ooooooooooooooooooooooo.o...ooooooo ooooo.ooooooo.oo..oooo.oooooooo..ooo...oooooooooo.o.oo.o.ooo oo.ooooooooooooo.o..oo.oo.ooooooo.oooooooooooooo.ooooooooooo oooooooooooooo.o.ooo..oooooooooooooooo.oooooooooooooooooo.oo ooooooooooooooooo.oooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooo.ooooooooooooooooooooooo ooooooooooooooooooo.oooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooo.ooooo.ooooooooooooooooooo.ooooooooooooo ooooo.ooooooooo.oooooooooooo.ooo.ooo..o.ooo.oooooooooo.ooooo ooooo.oooooooooo.ooooooooooooooooooo.oo..oooooooooo.oooooo.. ooo.o.oooo.oooo...oo.o.oo.oooo.oo.ooooo.ooo.oooo.ooooooooooo ooo.ooo.o..oooooo.oo.oo.ooooooooo.o.ooo.oooooooo..oooooooooo oooo.ooo.o.oooooooo.oooo...ooooooo..oooooooooooooooooooooooo ooooooo.oooooo.ooooo.oo.oo..oooooo.oo.oo.o...oo.oooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.255 < 0.255 < 0.255 -------------------- Spotfinding SWEEP3 -------------------- 36197 spots found on 1800 images (max 802 / bin) * * * **** ** *** * **** ******* ******* ***** ***** ******************* *************** *********** ******* ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 1800 ------------------- Autoindexing SWEEP3 -------------------- All possible indexing solutions: tP 106.56 106.56 79.22 90.00 90.00 90.00 Indexing solution: tP 106.56 106.56 79.22 90.00 90.00 90.00 -------------------- Integrating SWEEP3 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.21 0.26 Integration status per image (60/record): ooooooo.ooo.oooooooo.oooooooo.oooooooo.o.ooo..oo.oooo..ooooo o.o.ooooooo....oo.ooooo..oooooooooo.o...oooooo.o.o.o.oo.oooo .oooo..oooooo.oo..ooooooooooo.o.ooooo.ooo.oooo.o..oo..o..o.o o.ooo.oooo.oooo.o.o....oooooooo.oooooo.o.ooooo.o.oooo.oooooo ooooooooooooooo..oo..ooooooooooo.o.ooo.oooooo.o.oooooooo.ooo .o.ooooooooooooooooooooooooooooooooooooooooooooooooooooo..oo ooooooooooooooooooooooooo.oooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooo.oooooooo.ooooooo.ooooo.ooooooooo. ooooooooooooooooooooooooo..oooooo.oooo.oooooo.oooo.ooooo.ooo oooo.o.o.oooooooo.oooooooo.oooo.ooooooo..oo.oooo.oo..o..ooo. oo.oo..ooooo..o...ooooo.oooooooo.ooo.oo..oo.oo.ooo...oooooo. oooo..oooo.ooo.o..ooo.ooo.oo..ooo.oooo.oo.ooo.oooo.ooo.ooooo ooo...o.oo.oooooo.oo.o.ooo..o.ooo...ooo..o.oooo...oo.ooooooo o.oo.oooo..o.oo.oooo...o.oooooooooooo.ooooo.o.o..ooo.ooooooo ooo.o...ooo.ooooo.ooooo.ooo.oooo.ooooo.ooo...ooo.ooooooooooo ooooooo.oo.oo.oooooo..oo..ooo.oo.oo.oooo.oo...oo..ooo.....oo .oooo...ooo...oooo.o.oo.oo.ooo.o.oo..o.o.ooooo.o..o....ooooo .oooo..oo.oo..ooooooo....o.oo.oo.oo.o.oo.o.ooo.o........oo.o o..o.ooo.ooo.oo..o.oo...oooooo.o..ooooooooooooo.ooo.oooooo.o o.oo..oo.ooooo..oo...oooooooooooooo.ooooooooooo.o.oooooooooo .oo.oo.o..ooooooo.ooooooooooo.ooooooo.oo.ooooo.ooooooooooooo oo.ooooooooooooooooooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooooooooooooooooooo.ooooooo.oooooooooooooo. oo.oooooooooooooo.oo.oooo.ooooooooo.ooooooo.oo.ooo.oooooo.o. ooooo..ooo.oo.ooo.oooooooo.oo.oooooo.o...oo..ooooooo.o...ooo ooooo..oo.ooo.oo..ooooooooooooooooo.ooo..ooooo.o.o.oo.o.ooo. ooo...o.oo...oo...o.o...oo.oo..oo.ooooo...o.o..o.oo..o.ooooo o.oo..o.oo..oo.ooo.o..o.ooo.o.oooo.ooo..o..ooooo...oooooo.o. ooooooooo..o.oooooo..ooo..oooooo.o.oooo.o..ooooo.ooooooooooo ooo.oo...ooo.o.oooo..oo.oo..o.oo.o.o..oooo....oo.ooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.258 < 0.258 < 0.258 -------------------- Spotfinding SWEEP4 -------------------- 34847 spots found on 1800 images (max 790 / bin) * * *** ** *** ** ****** ******* ****** ***** ****** ********** ************* * ******* ******* ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 1800 ------------------- Autoindexing SWEEP4 -------------------- All possible indexing solutions: tP 106.56 106.56 79.36 90.00 90.00 90.00 Indexing solution: tP 106.56 106.56 79.36 90.00 90.00 90.00 -------------------- Integrating SWEEP4 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.21 0.27 Integration status per image (60/record): ooooooo.ooo.ooooo.oo..o.o.ooo.oooo.ooo.o.oo...oo..ooo..ooooo o.o.o.ooooo....oo.oo.oo.oooooooo.o..o..oooooo...oo...oooo.o. .oooo.o.ooo.o.oo..oo.ooo.oooo...ooo.o.oo..ooo.oo...o.oo..o.o o.o.oo.oooo.ooo.o.oo..oo.ooooooo.oooo.oo.o.ooo.o.ooooooooooo ooooo.oooo.oooo..oo...oooooooo.ooo.o.o.ooo.oo.o.oooooooooooo oo.oooooooo.oooooooooooooooo.oooooooooooooooooo.oooooooo..oo oo.ooooooooooooooo.ooooooooooooooooooooooooooooooooooooooooo oooooooooooooooooooo..ooooo.o.oooooooooooooooooooo.oooooooo. ooo.oooooooooooo.ooooooooo.ooooooooooo.oooooo.ooo..oooooo.oo o.oo...ooooooooooo.oooooooo..oooo.ooooo..oo.oo.o.oo..o...ooo .oo.o..ooooo..o.o.oooo.o.o.oooooo.o.ooo.oooooo.ooo...oooooo. ooo...oooooooooo....o..o...o..ooo.o.oo.oo.o.o..o.o.o.o.ooooo o.oo..o..o.oo.ooo..o.o.ooo..o.o.o...oo...o.oooo...oo.ooooooo o.oo.oooo..o..o.ooooo..o.ooooooooooooo.o....o.o..o.o.ooooooo ooooo.o.oo.ooo.oo.ooo.o.oo..oooo.o.oo..ooo...oo..oooo.oooo.o .ooooo..o..o..oooooo...o..oo..oo.ooo.oo.ooo..ooo..ooo.o...o. ooooo..oooo....oooo..oo.oo.ooo.ooo.....o.ooooo.oo.o....ooooo .oooo..oooo..o.oo.oo...oo.ooo..o.o.o..o.oo.ooooo......o.oooo o..oo.ooooo.ooo...o.oo.....ooo.o.ooooooo.ooooo..oooooooooo.o ooo...oo.oo.o...oo....ooooooo.ooo.o.oooo.oooooooo.oooooo.ooo o.oooo.oo.ooooooo.oooooooooo..oo.oooo.oo.ooooo.ooooooooooooo oo.oooooooo.ooooo.ooooooo.oooooooooooooooooooooooooooooooooo oooooooo.ooooooooooooooooooooooooooo.ooo.ooo.ooooooo.ooooooo oo.oooooo.ooooo.o.oo.ooooooooo.oooo.o..ooooooo..o..ooooooooo ooo.o..oooooo.o.ooooo.ooooo.oooooooo..o..oo..o.oo.oo.oo...oo oo.o.o.oo.o.o..o..oooooo...oooooo.o.oooo..oooooo.....oooooo. ooo.....ooo.ooo.....o.o..oooo....oo..oo..oo.oo.o.ooo.o.o..oo o.o...o.o...ooo.oo.o..oo.oo.o..ooo.ooo..o..ooooo..oo.oooooo. ooooooooo..o..ooooooo.....oooooo.oooo.o.o..oooo..o.ooooooooo ooo.o....o.o.ooooo....o.oo..oooo.o.o..oo.o....oo.ooooooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.260 < 0.260 < 0.260 -------------------- Spotfinding SWEEP5 -------------------- 32599 spots found on 1800 images (max 754 / bin) * * * *** *** *** ***** ****** ***** ***** ****** ********* ************ ******* ******* ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ ************************************************************ 1 image 1800 ------------------- Autoindexing SWEEP5 -------------------- All possible indexing solutions: tP 106.57 106.57 79.48 90.00 90.00 90.00 Indexing solution: tP 106.57 106.57 79.48 90.00 90.00 90.00 -------------------- Integrating SWEEP5 -------------------- Processed batches 1 to 1800 Standard Deviation in pixel range: 0.21 0.27 Integration status per image (60/record): o.ooooo.oo.o.o.oo.oo.oo..ooo.oooo..o.o...ooo..ooo.ooo....o.o o.oo...oooo.....oooo.oo.ooo.o.o.o...o..oooooo.......oo..o.o. .ooo...ooo..o.oo..oooooo..oo.....oo.o.o.ooo.ooo...o.o...o..o ..o.oooooo...o.o...o...o.oooo..o.oooo.o..oooooo..ooooo.ooooo ooooo.o.o.oooo...o...ooooooooo.oo..o.oooo..oo.o.oooooooo.o.o o.oooo.ooooooooooooooo.ooooo.ooooooooooooooo.oo.oooooooo..oo ooo.oooooooo.oooo.oooooooooooooooooo.ooooooooooooooooooooooo oooooooo.ooooo.oooooooooooo.oooooo.oo.oo.ooooooooo.oooooooo. ooo.oooooooooooo.oooo.oooo..oooooooooo.oooo.oooo.o.ooooo.ooo oooo...oo.oo.o.oo..ooo.o.ooooooo.oooooo..oo..ooo..o..o....o. .oo.oo.oo.o.o.o.o.ooooo.o..oo.oo.o.o.oo..o.o.ooo.o.o.ooooo.o ooo....ooooo.oo.o...o.......ooo.o.o..o...oo.o..o.....o.oo.oo o..o.....o..o.o.o.oo.o..oo..o...o...oooo.o.oooo......ooo.ooo oooo.o.oo..o..o.ooo....ooo.oooo..oooo.oo..o..oo..o.o.oooooo. oooo.o...o...o.oo....oo.o...oooo.o.o...ooo...oo..oo.oooooo.o ..oooo..o...o.oooooo......oo..ooo....o..ooo...oo..ooo.o..oo. .o..o..oo.o...oo.o..o.o.ooo..o..oo...o.oooo.o...o......ooo.o .o.o...oooo...o..ooo...oooo.o....o.o..o.o.ooooo.......o..o.. o.o.o.o.o.o..oo..o.ooo.o.o.ooo...ooooo.o.oo.oo..ooo...oooooo .oo.o.o...ooo...oo....ooooooo..o.....o.oo.ooo.oo.oooooo..ooo .o.ooooo.oooooooo.o.ooooooo.ooooooooo.oo.ooooooooooooooooooo .o.ooo..ooo.ooooo.ooooo.oo.ooooooo.oooooo.oooooooooooooooooo oooooooo.ooooooooooooooooooooooooooo.ooooooo.ooooooo.oo.ooo. ooooo.oooooooooo..oo.ooooo.oo.ooooo.oo.ooooooo..o..ooooooooo ooo.o..oo.oo.o.o.ooo.o.oooo...oooo.o.....o...ooo..oo.oo...o. .o.oo...ooo.o....oo.ooo.o..oooo.o...o.oo...o.oo.o.o..oo..oo. .oo.....oo..oo......o......o.o...oo...oo..o......o...o...ooo o.......o.o..oo.o..o.....o......o...oo.....oooo...oooooo..o. o.ooo.ooo..o..ooooooo..o..oooooo.o.oo.o.o...o.o..o.o..o.oooo ooo.o....oo...o..o.o..o.oo..ooo....o..ooo.o....o.ooo.ooooooo "o" => good "%" => ok "!" => bad rmsd "O" => overloaded "#" => many bad "." => weak "@" => abandoned Mosaic spread: 0.258 < 0.258 < 0.258 -------------------- Preparing DEFAULT --------------------- Likely spacegroups: P 4 21 2 Reindexing to first spacegroup setting: P 4 21 2 (h,k,l) --------------------- Scaling DEFAULT ---------------------- Resolution for sweep WAVE1/SWEEP1: 2.89 (unmerged > 0.25) Resolution for sweep WAVE1/SWEEP2: 2.81 (unmerged > 0.25) Resolution for sweep WAVE2/SWEEP3: 2.87 (unmerged > 0.25) Resolution for sweep WAVE3/SWEEP4: 2.91 (unmerged > 0.25) Resolution for sweep WAVE4/SWEEP5: 2.98 (unmerged > 0.25) --------------------- Scaling DEFAULT ---------------------- ------------------- Unit cell refinement ------------------- WAVE1: 106.46 106.46 79.02 90.00 90.00 90.00 WAVE2: 106.50 106.50 79.15 90.00 90.00 90.00 WAVE3: 106.50 106.50 79.28 90.00 90.00 90.00 WAVE4: 106.52 106.52 79.38 90.00 90.00 90.00 Overall: 106.49 106.49 79.14 90.00 90.00 90.00 Overall twinning score: 2.41 Your data do not appear twinned ------------------ Local Scaling DEFAULT ------------------- WAVE4 0.0 0.00 (ok) WAVE1 -0.1 0.19 (ok) WAVE2 0.0 0.10 (ok) WAVE3 0.3 0.07 (ok) ------------------------------------------------------------ Project: AUTOMATIC Crystal: DEFAULT Sequence: Wavelength name: WAVE4 Wavelength 1.01627 Sweeps: SWEEP SWEEP5 [WAVELENGTH WAVE4] TEMPLATE TSC4-n_B4_x4_6_####.cbf DIRECTORY /dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4 IMAGES (USER) 1 to 1800 MTZ file: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DEFAULT/WAVE4/SWEEP5/integrate/dials_integrated.mtz Wavelength name: WAVE1 Wavelength 0.99702 Sweeps: SWEEP SWEEP1 [WAVELENGTH WAVE1] TEMPLATE TSC4-n_B4_x4_2_####.cbf DIRECTORY /dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4 IMAGES (USER) 1 to 1800 MTZ file: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DEFAULT/WAVE1/SWEEP1/integrate/dials_integrated.mtz SWEEP SWEEP2 [WAVELENGTH WAVE1] TEMPLATE TSC4-n_B4_x4_3_####.cbf DIRECTORY /dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4 IMAGES (USER) 1 to 1800 MTZ file: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DEFAULT/WAVE1/SWEEP2/integrate/dials_integrated.mtz Wavelength name: WAVE2 Wavelength 1.00728 Sweeps: SWEEP SWEEP3 [WAVELENGTH WAVE2] TEMPLATE TSC4-n_B4_x4_4_####.cbf DIRECTORY /dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4 IMAGES (USER) 1 to 1800 MTZ file: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DEFAULT/WAVE2/SWEEP3/integrate/dials_integrated.mtz Wavelength name: WAVE3 Wavelength 1.00809 Sweeps: SWEEP SWEEP4 [WAVELENGTH WAVE3] TEMPLATE TSC4-n_B4_x4_5_####.cbf DIRECTORY /dls/i03/data/2018/mx15916-75/Path/UL51_UL7/TSC4-n_B4_x4 IMAGES (USER) 1 to 1800 MTZ file: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DEFAULT/WAVE3/SWEEP4/integrate/dials_integrated.mtz For AUTOMATIC/DEFAULT/WAVE1 Overall Low High High resolution limit 2.80 7.61 2.80 Low resolution limit 53.23 53.24 2.85 Completeness 99.9 100.0 95.3 Multiplicity 47.6 42.1 26.4 I/sigma 15.2 54.2 1.1 Rmerge(I) 0.253 0.078 3.313 Rmerge(I+/-) 0.238 0.056 3.259 Rmeas(I) 0.255 0.079 3.377 Rmeas(I+/-) 0.243 0.057 3.382 Rpim(I) 0.037 0.012 0.654 Rpim(I+/-) 0.047 0.011 0.903 CC half 0.999 0.999 0.607 Wilson B factor 74.975 Anomalous completeness 99.7 99.5 95.1 Anomalous multiplicity 26.0 26.2 14.0 Anomalous correlation 0.831 0.952 0.005 Anomalous slope 1.483 dF/F 0.110 dI/s(dI) 1.799 Total observations 553484 28137 13939 Total unique 11618 669 527 For AUTOMATIC/DEFAULT/WAVE2 Overall Low High High resolution limit 2.87 7.78 2.87 Low resolution limit 53.25 53.26 2.92 Completeness 100.0 100.0 98.9 Multiplicity 24.9 21.2 26.0 I/sigma 11.1 40.5 1.2 Rmerge(I) 0.227 0.064 3.143 Rmerge(I+/-) 0.212 0.043 3.107 Rmeas(I) 0.232 0.066 3.205 Rmeas(I+/-) 0.220 0.045 3.226 Rpim(I) 0.046 0.014 0.625 Rpim(I+/-) 0.060 0.012 0.867 CC half 0.999 1.000 0.720 Wilson B factor 71.122 Anomalous completeness 99.9 100.0 98.5 Anomalous multiplicity 13.6 13.3 13.8 Anomalous correlation 0.732 0.936 0.001 Anomalous slope 1.251 dF/F 0.112 dI/s(dI) 1.316 Total observations 271819 13428 13732 Total unique 10931 634 528 For AUTOMATIC/DEFAULT/WAVE3 Overall Low High High resolution limit 2.91 7.89 2.91 Low resolution limit 53.25 53.26 2.96 Completeness 100.0 100.0 99.2 Multiplicity 24.8 21.1 25.6 I/sigma 11.3 41.8 1.3 Rmerge(I) 0.227 0.059 3.067 Rmerge(I+/-) 0.215 0.042 3.024 Rmeas(I) 0.232 0.061 3.129 Rmeas(I+/-) 0.223 0.044 3.141 Rpim(I) 0.046 0.013 0.615 Rpim(I+/-) 0.060 0.012 0.848 CC half 0.999 0.999 0.681 Wilson B factor 72.234 Anomalous completeness 99.9 99.7 99.1 Anomalous multiplicity 13.6 13.2 13.7 Anomalous correlation 0.646 0.922 -0.019 Anomalous slope 1.171 dF/F 0.105 dI/s(dI) 1.177 Total observations 260419 12867 13122 Total unique 10498 609 513 For AUTOMATIC/DEFAULT/WAVE4 Overall Low High High resolution limit 2.98 8.08 2.98 Low resolution limit 53.26 53.27 3.03 Completeness 100.0 100.0 96.8 Multiplicity 24.7 21.1 24.8 I/sigma 11.7 42.5 1.5 Rmerge(I) 0.226 0.047 2.488 Rmerge(I+/-) 0.221 0.043 2.450 Rmeas(I) 0.231 0.049 2.540 Rmeas(I+/-) 0.230 0.045 2.548 Rpim(I) 0.046 0.011 0.508 Rpim(I+/-) 0.062 0.013 0.699 CC half 0.999 0.999 0.797 Wilson B factor 72.089 Anomalous completeness 99.8 99.7 96.9 Anomalous multiplicity 13.6 13.3 13.2 Anomalous correlation 0.204 0.712 -0.054 Anomalous slope 1.008 dF/F 0.091 dI/s(dI) 0.853 Total observations 241897 11978 11396 Total unique 9789 569 460 Assuming spacegroup: P 4 21 2 Unit cell (with estimated std devs): 106.4888(3) 106.4888(3) 79.1450(6) 90.0 90.0 90.0 mtz format: Scaled reflections: /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_free.mtz mtz_unmerged format: Scaled reflections (WAVE4): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE4.mtz Scaled reflections (WAVE1): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE1.mtz Scaled reflections (WAVE2): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE2.mtz Scaled reflections (WAVE3): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE3.mtz sca format: Scaled reflections (WAVE4): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_WAVE4.sca Scaled reflections (WAVE1): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_WAVE1.sca Scaled reflections (WAVE2): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_WAVE2.sca Scaled reflections (WAVE3): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_WAVE3.sca sca_unmerged format: Scaled reflections (WAVE4): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE4.sca Scaled reflections (WAVE1): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE1.sca Scaled reflections (WAVE2): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE2.sca Scaled reflections (WAVE3): /dls/i03/data/2018/mx15916-75/processing/Path/TSC4-n_B4_x4/dials_P4212/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE3.sca Processing took 01h 20m 42s XIA2 used... aimless, ccp4, dials, pointless, xia2 Here are the appropriate citations (BIBTeX in xia2-citations.bib.) Evans, P. (2006) Acta Cryst. D62, 72-82. Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214. Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242. Winter, G. (2010) J. Appl. Cryst. 43, 186-190. Winter, G. et al. (2018) Acta Cryst. D74, 85-97. Status: normal termination